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PUBCHEM-ZINC03733741

 MMsINC code: MMs03062500
Type: Ionized
Formula: C10H20N+
SMILES:   [NH2+]1CCC(C)C1C1CCCC1
InChI:   InChI=1/C10H19N/c1-8-6-7-11-10(8)9-4-2-3-5-9/h8-11H,2-7H2,1H3/p+1/t8-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -1.74639  SlogP: 1.1484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212782  Sterimol/B1: 2.22462  Sterimol/B2: 3.215  Sterimol/B3: 3.611
  Sterimol/B4: 6.05029  Sterimol/L: 10.5536 
 
 Surface and Volume Properties
  Accessible surface: 369.831  Positive charged surface: 313.866  Negative charged surface: 55.9654  Volume: 184.25
  Hydrophobic surface: 316.105  Hydrophilic surface: 53.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03062499
PUBCHEM-ZINC03733741